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Chlorine in PDB 4mha: Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1817

Enzymatic activity of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1817

All present enzymatic activity of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1817:
2.7.10.1;

Protein crystallography data

The structure of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1817, PDB code: 4mha was solved by W.Zhang, A.Mciver, M.A.Stashko, D.Deryckere, B.R.Branchford, D.Hunter, D.B.Kireev, D.B.M.Miley, J.Norris-Drouin, W.M.Stewart, M.Lee, S.Sather, Y.Zhou, J.A.Dipaola, M.Machius, W.P.Janzen, H.S.Earp, D.K.Graham, S.Frye, X.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.07 / 2.59
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 51.142, 91.460, 69.932, 90.00, 100.23, 90.00
R / Rfree (%) 24.1 / 29.4

Other elements in 4mha:

The structure of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1817 also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1817 (pdb code 4mha). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1817, PDB code: 4mha:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 4mha

Go back to Chlorine Binding Sites List in 4mha
Chlorine binding site 1 out of 6 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1817


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1817 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:40.8
occ:1.00
 HH22 B:ARG687 2.7 42.5 1.0
HA A:MET798 2.8 17.8 1.0
HH22 A:ARG687 2.9 52.2 1.0
HA B:MET798 3.0 24.9 1.0
O B:HOH1002 3.0 18.2 1.0
HG2 A:MET798 3.2 32.2 1.0
HG2 B:MET798 3.2 48.9 1.0
O A:GLY797 3.5 33.8 1.0
NH2 B:ARG687 3.5 35.5 1.0
NH2 A:ARG687 3.7 43.5 1.0
CA A:MET798 3.8 14.8 1.0
HG3 B:MET798 3.8 48.9 1.0
CA B:MET798 3.9 20.7 1.0
HH21 B:ARG687 3.9 42.5 1.0
CG B:MET798 3.9 40.7 1.0
CG A:MET798 3.9 26.9 1.0
O B:GLY797 3.9 24.8 1.0
HG3 A:MET798 3.9 32.2 1.0
HH12 B:ARG687 4.0 47.0 1.0
HH12 A:ARG687 4.0 52.9 1.0
C A:GLY797 4.1 21.1 1.0
HH21 A:ARG687 4.1 52.2 1.0
H A:THR799 4.2 16.3 1.0
HD21 B:LEU684 4.2 37.3 1.0
N A:MET798 4.2 22.6 1.0
N B:MET798 4.2 24.7 1.0
C B:GLY797 4.3 14.4 1.0
H B:THR799 4.3 19.1 1.0
HD21 A:LEU684 4.4 37.1 1.0
CB A:MET798 4.4 15.4 1.0
HD22 B:LEU684 4.4 37.3 1.0
O B:HOH1014 4.5 27.8 1.0
CB B:MET798 4.5 29.2 1.0
HD22 A:LEU684 4.5 37.1 1.0
CZ B:ARG687 4.5 49.0 1.0
NH1 B:ARG687 4.6 39.2 1.0
CZ A:ARG687 4.7 57.2 1.0
NH1 A:ARG687 4.7 44.1 1.0
CD2 B:LEU684 4.7 31.1 1.0
HB3 A:MET798 4.7 18.5 1.0
N A:THR799 4.7 13.6 1.0
H B:MET798 4.8 29.6 1.0
C A:MET798 4.8 14.8 1.0
CD2 A:LEU684 4.8 30.9 1.0
H A:MET798 4.9 27.2 1.0
HD23 B:LEU684 4.9 37.3 1.0
HD23 A:LEU684 4.9 37.1 1.0
N B:THR799 4.9 15.9 1.0
C B:MET798 4.9 13.1 1.0
HB3 B:MET798 5.0 35.0 1.0

Chlorine binding site 2 out of 6 in 4mha

Go back to Chlorine Binding Sites List in 4mha
Chlorine binding site 2 out of 6 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1817


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1817 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:24.9
occ:1.00
 H A:LYS820 2.1 26.9 1.0
HD2 A:PRO802 2.7 31.2 1.0
HA A:LEU819 2.7 18.1 1.0
HG3 A:LYS820 2.8 42.8 1.0
N A:LYS820 2.9 22.4 1.0
HD23 A:LEU819 2.9 26.6 1.0
HB2 A:LYS820 3.2 31.5 1.0
HA A:TYR801 3.3 41.9 1.0
HD22 A:LEU819 3.5 26.6 1.0
CG A:LYS820 3.5 35.6 1.0
HD2 A:LYS820 3.5 77.3 1.0
CA A:LEU819 3.6 15.1 1.0
CD2 A:LEU819 3.6 22.2 1.0
HD13 B:LEU688 3.6 53.8 1.0
CB A:LYS820 3.6 26.2 1.0
CD A:PRO802 3.7 26.0 1.0
C A:LEU819 3.7 21.3 1.0
H A:TYR801 3.8 35.4 1.0
HZ2 A:TRP791 3.8 26.5 1.0
CA A:LYS820 3.9 29.9 1.0
HB3 A:LEU819 3.9 27.6 1.0
HD3 A:PRO802 3.9 31.2 1.0
CD A:LYS820 4.0 64.5 1.0
HE3 A:LYS820 4.0 72.4 1.0
CB A:LEU819 4.2 23.0 1.0
HG2 A:PRO802 4.2 28.5 1.0
CA A:TYR801 4.2 34.9 1.0
HD11 B:LEU688 4.2 53.8 1.0
CZ2 A:TRP791 4.3 22.1 1.0
HG2 A:LYS820 4.3 42.8 1.0
HD21 A:LEU819 4.3 26.6 1.0
CD1 B:LEU688 4.4 44.8 1.0
N A:TYR801 4.4 29.5 1.0
CG A:PRO802 4.4 23.8 1.0
O A:ARG818 4.4 26.7 1.0
HD1 A:TYR801 4.4 36.5 1.0
CG A:LEU819 4.5 22.7 1.0
HG3 A:PRO802 4.5 28.5 1.0
HA A:LYS820 4.6 35.9 1.0
CE A:LYS820 4.6 60.4 1.0
HB3 A:LYS820 4.6 31.5 1.0
HE1 A:TRP791 4.6 20.4 1.0
N A:PRO802 4.7 25.7 1.0
O A:LYS820 4.7 29.1 1.0
N A:LEU819 4.7 22.6 1.0
C A:LYS820 4.8 34.0 1.0
CE2 A:TRP791 4.8 34.5 1.0
HD12 B:LEU688 4.8 53.8 1.0
HD3 A:LYS820 4.8 77.3 1.0
CD1 A:TYR801 4.9 30.4 1.0
O A:LEU819 4.9 26.6 1.0
HG A:LEU819 4.9 27.3 1.0
NE1 A:TRP791 4.9 17.0 1.0
CH2 A:TRP791 4.9 23.9 1.0
C A:TYR801 5.0 35.4 1.0
HH2 A:TRP791 5.0 28.7 1.0
C A:ARG818 5.0 23.1 1.0

Chlorine binding site 3 out of 6 in 4mha

Go back to Chlorine Binding Sites List in 4mha
Chlorine binding site 3 out of 6 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1817


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1817 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl903

b:63.4
occ:1.00
 HH22 A:ARG584 2.1 68.7 1.0
H A:LEU589 2.5 51.3 1.0
HA A:ILE588 2.8 54.9 1.0
HH12 A:ARG584 2.9 65.4 1.0
NH2 A:ARG584 3.0 57.3 1.0
N A:LEU589 3.3 42.8 1.0
HH21 A:ARG584 3.5 68.7 1.0
HB2 A:LEU589 3.5 42.6 1.0
NH1 A:ARG584 3.6 54.5 1.0
CZ A:ARG584 3.7 58.7 1.0
CA A:ILE588 3.7 45.8 1.0
O A:LEU587 3.7 41.9 1.0
HG23 A:ILE588 3.8 50.8 1.0
C A:ILE588 4.0 43.7 1.0
HD12 A:LEU589 4.1 59.7 1.0
HG13 A:ILE588 4.1 46.3 1.0
HG A:LEU589 4.1 53.8 1.0
CB A:LEU589 4.2 35.5 1.0
CA A:LEU589 4.3 22.1 1.0
HH11 A:ARG584 4.4 65.4 1.0
CG A:LEU589 4.6 44.9 1.0
C A:LEU587 4.6 42.7 1.0
CG2 A:ILE588 4.6 42.4 1.0
CB A:ILE588 4.6 40.4 1.0
N A:ILE588 4.6 39.2 1.0
O A:LEU589 4.7 52.1 1.0
CD1 A:LEU589 4.8 49.8 1.0
CG1 A:ILE588 4.8 38.6 1.0
HG22 A:ILE588 4.8 50.8 1.0
C A:LEU589 5.0 15.0 1.0

Chlorine binding site 4 out of 6 in 4mha

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Chlorine binding site 4 out of 6 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1817


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1817 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl901

b:27.3
occ:1.00
 H B:LYS820 2.2 29.6 1.0
HD2 B:PRO802 2.8 33.3 1.0
HA B:LEU819 2.9 32.1 1.0
HD23 B:LEU819 2.9 37.2 1.0
N B:LYS820 3.1 24.6 1.0
HG3 B:LYS820 3.2 49.4 1.0
HB2 B:LYS820 3.3 39.2 1.0
HA B:TYR801 3.3 31.8 1.0
HD2 B:LYS820 3.5 51.3 1.0
HD22 B:LEU819 3.6 37.2 1.0
HD13 A:LEU688 3.6 50.8 1.0
H B:TYR801 3.6 48.6 1.0
CD2 B:LEU819 3.7 31.0 1.0
CA B:LEU819 3.7 26.7 1.0
CD B:PRO802 3.7 27.8 1.0
CG B:LYS820 3.8 41.1 1.0
CB B:LYS820 3.8 32.6 1.0
HD3 B:PRO802 3.8 33.3 1.0
HB3 B:LEU819 3.9 38.7 1.0
HZ2 B:TRP791 3.9 30.8 1.0
C B:LEU819 3.9 35.7 1.0
CA B:LYS820 4.0 33.8 1.0
HD11 A:LEU688 4.1 50.8 1.0
CD B:LYS820 4.1 42.8 1.0
CA B:TYR801 4.1 26.5 1.0
CB B:LEU819 4.2 32.3 1.0
N B:TYR801 4.2 40.5 1.0
CD1 A:LEU688 4.3 42.3 1.0
CZ2 B:TRP791 4.3 25.6 1.0
HE3 B:LYS820 4.3 69.6 1.0
HD1 B:TYR801 4.4 31.2 1.0
HD21 B:LEU819 4.4 37.2 1.0
HG2 B:PRO802 4.4 41.2 1.0
CG B:PRO802 4.5 34.4 1.0
CG B:LEU819 4.6 34.4 1.0
O B:LYS820 4.6 28.2 1.0
HG3 B:PRO802 4.6 41.2 1.0
HE1 B:TRP791 4.7 34.5 1.0
HG2 B:LYS820 4.7 49.4 1.0
O B:ARG818 4.7 43.2 1.0
HD12 A:LEU688 4.7 50.8 1.0
N B:PRO802 4.7 18.5 1.0
HB3 B:LYS820 4.7 39.2 1.0
CD1 B:TYR801 4.7 26.0 1.0
HA B:LYS820 4.8 40.6 1.0
CE B:LYS820 4.8 58.0 1.0
CE2 B:TRP791 4.8 34.8 1.0
C B:LYS820 4.8 29.2 1.0
N B:LEU819 4.8 36.3 1.0
HD22 A:LEU688 4.9 43.1 1.0
HG B:LEU819 4.9 41.3 1.0
HD3 B:LYS820 4.9 51.3 1.0
NE1 B:TRP791 5.0 28.7 1.0
CH2 B:TRP791 5.0 29.8 1.0
HH B:TYR812 5.0 58.4 1.0
C B:TYR801 5.0 29.2 1.0

Chlorine binding site 5 out of 6 in 4mha

Go back to Chlorine Binding Sites List in 4mha
Chlorine binding site 5 out of 6 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1817


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1817 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl902

b:51.9
occ:1.00
 HD1 B:TYR682 2.7 37.0 1.0
HD2 B:TYR685 3.0 49.2 1.0
HE1 B:TYR682 3.4 48.3 1.0
CD1 B:TYR682 3.5 30.8 1.0
HA B:TYR676 3.8 40.6 1.0
CE1 B:TYR682 3.8 40.3 1.0
O B:TYR676 3.9 42.6 1.0
CD2 B:TYR685 3.9 41.0 1.0
HD3 B:PRO692 4.1 64.5 1.0
HE2 B:TYR685 4.2 47.7 1.0
HA B:TYR682 4.2 36.2 1.0
HG3 B:PRO692 4.2 65.8 1.0
HD1 B:TYR676 4.3 65.8 1.0
HG2 B:PRO692 4.3 65.8 1.0
CE2 B:TYR685 4.5 39.7 1.0
HB2 B:TYR685 4.6 36.3 1.0
C B:TYR676 4.6 31.0 1.0
CA B:TYR676 4.6 33.8 1.0
CG B:PRO692 4.6 54.8 1.0
CG B:TYR682 4.6 28.7 1.0
HB2 B:TYR682 4.6 24.2 1.0
HB3 B:TYR676 4.7 37.8 1.0
CD B:PRO692 4.7 53.7 1.0
HB3 B:TYR685 4.9 36.3 1.0
CG B:TYR685 4.9 30.8 1.0
HD2 B:PRO692 5.0 64.5 1.0
CB B:TYR682 5.0 20.2 1.0

Chlorine binding site 6 out of 6 in 4mha

Go back to Chlorine Binding Sites List in 4mha
Chlorine binding site 6 out of 6 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1817


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1817 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl903

b:36.0
occ:1.00
 H B:LEU589 2.2 40.1 1.0
HH22 B:ARG584 2.2 55.6 1.0
HH12 B:ARG584 2.8 45.8 1.0
HA B:ILE588 2.8 44.4 1.0
NH2 B:ARG584 3.0 46.4 1.0
N B:LEU589 3.1 33.4 1.0
HB2 B:LEU589 3.2 27.2 1.0
NH1 B:ARG584 3.5 38.2 1.0
HG B:LEU589 3.5 39.5 1.0
HH21 B:ARG584 3.7 55.6 1.0
CA B:ILE588 3.7 37.0 1.0
CZ B:ARG584 3.7 42.1 1.0
O B:LEU587 3.7 45.6 1.0
HD12 B:LEU589 3.8 59.4 1.0
HG23 B:ILE588 3.8 48.6 1.0
C B:ILE588 3.9 31.1 1.0
CB B:LEU589 3.9 22.7 1.0
CA B:LEU589 4.0 33.2 1.0
CG B:LEU589 4.1 32.9 1.0
HH11 B:ARG584 4.3 45.8 1.0
HG13 B:ILE588 4.3 51.9 1.0
CD1 B:LEU589 4.4 49.5 1.0
O B:LEU589 4.5 41.1 1.0
C B:LEU587 4.5 43.8 1.0
CG2 B:ILE588 4.5 40.5 1.0
N B:ILE588 4.6 41.1 1.0
CB B:ILE588 4.6 34.1 1.0
HG22 B:ILE588 4.7 48.6 1.0
C B:LEU589 4.7 38.8 1.0
HB3 B:LEU589 4.8 27.2 1.0
HA B:LEU589 4.8 39.8 1.0
HD11 B:LEU589 4.9 59.4 1.0
CG1 B:ILE588 5.0 43.3 1.0

Reference:

W.Zhang, A.L.Mciver, M.A.Stashko, D.Deryckere, B.R.Branchford, D.Hunter, D.Kireev, M.J.Miley, J.Norris-Drouin, W.M.Stewart, M.Lee, S.Sather, Y.Zhou, J.A.Di Paola, M.Machius, W.P.Janzen, H.S.Earp, D.K.Graham, S.V.Frye, X.Wang. Discovery of Mer Specific Tyrosine Kinase Inhibitors For the Treatment and Prevention of Thrombosis. J.Med.Chem. V. 56 9693 2013.
ISSN: ISSN 0022-2623
PubMed: 24219778
DOI: 10.1021/JM4013888
Page generated: Sun Jul 21 19:51:57 2024

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